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Structure paper

TitleEnterovirus 71 and Coxsackievirus A16 3C Proteases: Binding to Rupintrivir and Their Substrates and Anti-Hand, Foot, and Mouth Disease Virus Drug Design.
Journal, issue, pagesJ. Virol., Vol. 85, Page 10319-10331, Year 2011
Publish dateJun 21, 2011 (structure data deposition date)
AuthorsLu, G. / Qi, J. / Chen, Z. / Xu, X. / Gao, F. / Lin, D. / Qian, W. / Liu, H. / Jiang, H. / Yan, J. / Gao, G.F.
External linksJ. Virol. / PubMed:21795339
MethodsX-ray diffraction
Resolution1.702 - 2.399 Å
Structure data

PDB-3sj8:
Crystal structure of the 3C protease from coxsackievirus A16
Method: X-RAY DIFFRACTION / Resolution: 2.199 Å

PDB-3sj9:
crystal structure of the C147A mutant 3C of CVA16 in complex with FAGLRQAVTQ peptide
Method: X-RAY DIFFRACTION / Resolution: 2.399 Å

PDB-3sji:
crystal structure of CVA16 3C in complex with Rupintrivir (AG7088)
Method: X-RAY DIFFRACTION / Resolution: 1.798 Å

PDB-3sjk:
Crystal structure of the C147A mutant 3C from enterovirus 71
Method: X-RAY DIFFRACTION / Resolution: 2.096 Å

PDB-3sjo:
structure of EV71 3C in complex with Rupintrivir (AG7088)
Method: X-RAY DIFFRACTION / Resolution: 1.702 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-AG7:
4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER / antivirus, protease inhibitor*YM

ChemComp-NA:
Unknown entry

Source
  • human coxsackievirus a16
  • human enterovirus 71
KeywordsHYDROLASE / chymotrypsin-like fold / protease / binding to its substrate-peptide / HYDROLASE/HYDROLASE INHIBITOR / in complex with Rupintrivir / C147 covalently binds to Rupintrivir / HYDROLASE-HYDROLASE INHIBITOR complex

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